4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid

C18H12F3N3O3 — CID 175991093

IUPAC4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILES[2H]c1cc(OC(F)(F)F)ccc1-n1c2ccc(C(=O)O)cc2c2cn(C)nc21
InChIInChI=1S/C18H12F3N3O3/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)11-3-5-12(6-4-11)27-18(19,20)21/h2-9H,1H3,(H,25,26)/i3D
InChIKeyJSGBCVMXTTYLMT-WFVSFCRTSA-N
MW376.31 g/mol
LogP4.11
Rot. Bonds3

About 4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid

4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 175991093) has the molecular formula C18H12F3N3O3 and a molecular weight of 376.31 g/mol. Its IUPAC name is 4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID175991093
Molecular FormulaC18H12F3N3O3
Molecular Weight376.31 g/mol
Exact Mass376.09
IUPAC Name4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILES[2H]c1cc(OC(F)(F)F)ccc1-n1c2ccc(C(=O)O)cc2c2cn(C)nc21
InChIInChI=1S/C18H12F3N3O3/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)11-3-5-12(6-4-11)27-18(19,20)21/h2-9H,1H3,(H,25,26)/i3D
InChIKeyJSGBCVMXTTYLMT-WFVSFCRTSA-N
XLogP4.11
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037235
2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037224
4-(3-methoxyphenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037563
4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 175991037
2-methyl-4-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037917
2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037380
2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037013
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
ethyl 4-(4-fluorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037645
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
N-[(3R,4R)-4-methoxyoxan-3-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 168788000

Frequently Asked Questions

What is the IUPAC name of 4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid (CID 175991093) is 4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid is [2H]c1cc(OC(F)(F)F)ccc1-n1c2ccc(C(=O)O)cc2c2cn(C)nc21.
What is the InChIKey of 4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is JSGBCVMXTTYLMT-WFVSFCRTSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)11-3-5-12(6-4-11)27-18(19,20)21/h2-9H,1H3,(H,25,26)/i3D.
What are the key properties of 4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 376.31 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 175991093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).